Cyclohexanediacetic acid

HCID 78061

Notes Reactions

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Basic information

CAS: 4355-11-7
Standard SMILES: O=C(O)CC1(CC(=O)O)CCCCC1
InChIKey: YQPCHPBGAALCRT-UHFFFAOYSA-N
Molecular formula: C10H16O4
Average molar mass: 200.23 g/mol
Monoisotopic mass: 200.10485899

Names & identifiers

Preferred name: Cyclohexanediacetic acid
IUPAC: 2-[1-(carboxymethyl)cyclohexyl]acetic acid
English name: 1,1-Cyclohexanediacetic acid
Molecular formula: C10H16O4
Molecular weight: 200.23

Names & synonyms

1,1-Cyclohexanediacetic acid4355-11-7Cyclohexanediacetic acid2,2'-(Cyclohexane-1,1-diyl)diacetic acidNZ67L3M8GXEINECS 224-427-9NSC 39839NSC-39839NSC 169443NSC-169443DTXSID90918347EC 224-427-9

Show more names

1-Cyclohexanediacetic acidTIMTEC-BB SBB008597Gabapentin Impurity 2Gabapentin Impurity 4Gabapentin Impurity 9Cyclohexyldiaceticacid1,1-Cyclohexanediaceticaci

9355-11-7RefChem:580553DTXCID201347300224-427-91,1-Cyclohexanediaceticacid2-[1-(carboxymethyl)cyclohexyl]acetic acid1,1-Cyclohexane diacetic acidMFCD00001519

Database identifiers

CAS: 4355-11-7、9355-11-7
PubChem CID: 78061
DTXSID: DTXSID90918347
UNII: NZ67L3M8GX
EC Number: 224-427-9
Nikkaji: J80.802D

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 210

Physicochemical properties

Melting point: 181 · 181-185 °C (lit.)
Boiling point: 297.96 °C · 297.96°C (rough estimate)
Density: 1.1508 · 1.1508 (rough estimate)
refractive index: 1.4459 · 1.4459 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 1 · pK1:3.49 ;pK2:6.96 (25°C)
color: White to Off-White
InChI: InChI=1S/C10H16O4/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H,11,12)(H,13,14)
InChIKey: YQPCHPBGAALCRT-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)(CC(O)=O)CCCCC1
LogP: 1.2 at · 1.2 at 21.9℃
CAS DataBase Reference: 4355 · 4355-11-7(CAS DataBase Reference)
FDA UNII: 67 L3M8GX · NZ67L3M8GX
UNSPSC Code: 12162002 · 12162002
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 22 · 22-24/25-37/39-26-36
WGK Germany: 3 · 3
HS Code: 29172000 · 29172000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 4.2% (2 of 48) of reports.

Warning

H315 (95.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (95.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (93.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 2 of 48 reports by companies.；There are 6 notifications provided by 46 of 48 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.